ergo
basisinfo.h File Reference

Code for setting up basis functions starting from shells. More...

#include <stdlib.h>
#include "realtype.h"
#include "integral_info.h"
#include "molecule.h"
#include "basisset.h"

Go to the source code of this file.

Classes

struct  DistributionSpecStruct
 
struct  DistributionSpecStructLabeled
 
struct  ShellSpecStruct
 
struct  BasisFuncStruct
 
struct  basis_set_range_struct
 
struct  BasissetNameRange
 
struct  BasisInfoStruct
 
struct  SquareFuncIntegrator
 Provides temporary storage for compute_integral_of_square_of_basis_func. More...
 

Macros

#define MAX_NO_OF_CONTR_GAUSSIANS   20
 

Functions

int get_basis_funcs (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo, int do_normalization)
 
int get_simple_primitives_all (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo)
 
int output_basisinfo (const BasisInfoStruct &basisInfo)
 
ergo_real getSafeMaxDistance (const BasisInfoStruct &basisInfo)
 Compute safe upper limit for largest possible distance between any two basis functions in given basis set. More...
 

Detailed Description

Code for setting up basis functions starting from shells.

Author
: Elias Rudberg responsible.

Macro Definition Documentation

◆ MAX_NO_OF_CONTR_GAUSSIANS

#define MAX_NO_OF_CONTR_GAUSSIANS   20

Function Documentation

◆ get_basis_funcs()

int get_basis_funcs ( BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
int  do_normalization 
)

◆ get_simple_primitives_all()

int get_simple_primitives_all ( BasisInfoStruct basisInfo,
const IntegralInfo integralInfo 
)

◆ getSafeMaxDistance()

ergo_real getSafeMaxDistance ( const BasisInfoStruct basisInfo)

Compute safe upper limit for largest possible distance between any two basis functions in given basis set.

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, BasisInfoStruct::noOfBasisFuncs, and template_blas_sqrt().

◆ output_basisinfo()